6-(9,9-difluorofluoren-2-yl)-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-2-phenyl-1,4-dihydropyrimidine

C36H28F2N2 — CID 135247246

IUPAC6-(9,9-difluorofluoren-2-yl)-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-2-phenyl-1,4-dihydropyrimidine
SMILESC=C/C=C\C=C/Cc1ccc(C2C=C(c3ccc4c(c3)C(F)(F)c3ccccc3-4)NC(c3ccccc3)=N2)cc1
InChIInChI=1S/C36H28F2N2/c1-2-3-4-5-7-12-25-17-19-26(20-18-25)33-24-34(40-35(39-33)27-13-8-6-9-14-27)28-21-22-30-29-15-10-11-16-31(29)36(37,38)32(30)23-28/h2-11,13-24,33H,1,12H2,(H,39,40)/b4-3-,7-5-
InChIKeyLRFCZJCCJCEKAV-MRWCJKGFSA-N
MW526.63 g/mol
LogP8.78
Rot. Bonds7

About 6-(9,9-difluorofluoren-2-yl)-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-2-phenyl-1,4-dihydropyrimidine

6-(9,9-difluorofluoren-2-yl)-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-2-phenyl-1,4-dihydropyrimidine (PubChem CID 135247246) has the molecular formula C36H28F2N2 and a molecular weight of 526.63 g/mol. Its IUPAC name is 6-(9,9-difluorofluoren-2-yl)-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-2-phenyl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name6-(9,9-difluorofluoren-2-yl)-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-2-phenyl-1,4-dihydropyrimidine
PubChem CID135247246
Molecular FormulaC36H28F2N2
Molecular Weight526.63 g/mol
Exact Mass526.22
IUPAC Name6-(9,9-difluorofluoren-2-yl)-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-2-phenyl-1,4-dihydropyrimidine
SMILESC=C/C=C\C=C/Cc1ccc(C2C=C(c3ccc4c(c3)C(F)(F)c3ccccc3-4)NC(c3ccccc3)=N2)cc1
InChIInChI=1S/C36H28F2N2/c1-2-3-4-5-7-12-25-17-19-26(20-18-25)33-24-34(40-35(39-33)27-13-8-6-9-14-27)28-21-22-30-29-15-10-11-16-31(29)36(37,38)32(30)23-28/h2-11,13-24,33H,1,12H2,(H,39,40)/b4-3-,7-5-
InChIKeyLRFCZJCCJCEKAV-MRWCJKGFSA-N
XLogP8.78
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(9,9-difluorofluoren-2-yl)-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-2-phenyl-1,4-dihydropyrimidine?
The IUPAC name of 6-(9,9-difluorofluoren-2-yl)-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-2-phenyl-1,4-dihydropyrimidine (CID 135247246) is 6-(9,9-difluorofluoren-2-yl)-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-2-phenyl-1,4-dihydropyrimidine.
What is the SMILES notation for 6-(9,9-difluorofluoren-2-yl)-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-2-phenyl-1,4-dihydropyrimidine?
The canonical SMILES for 6-(9,9-difluorofluoren-2-yl)-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-2-phenyl-1,4-dihydropyrimidine is C=C/C=C\C=C/Cc1ccc(C2C=C(c3ccc4c(c3)C(F)(F)c3ccccc3-4)NC(c3ccccc3)=N2)cc1.
What is the InChIKey of 6-(9,9-difluorofluoren-2-yl)-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-2-phenyl-1,4-dihydropyrimidine?
The InChIKey is LRFCZJCCJCEKAV-MRWCJKGFSA-N. The full InChI is InChI=1S/C36H28F2N2/c1-2-3-4-5-7-12-25-17-19-26(20-18-25)33-24-34(40-35(39-33)27-13-8-6-9-14-27)28-21-22-30-29-15-10-11-16-31(29)36(37,38)32(30)23-28/h2-11,13-24,33H,1,12H2,(H,39,40)/b4-3-,7-5-.
What are the key properties of 6-(9,9-difluorofluoren-2-yl)-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-2-phenyl-1,4-dihydropyrimidine?
6-(9,9-difluorofluoren-2-yl)-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-2-phenyl-1,4-dihydropyrimidine has a molecular weight of 526.63 g/mol, XLogP of 8.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9,9-difluorofluoren-2-yl)-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-2-phenyl-1,4-dihydropyrimidine is sourced from PubChem (CID 135247246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).